Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 18 5 2940 466 77
Max 61 19 6 2947 491 82
Sum 2187 651 193 105967 17145 2837
bravais-lattice index = 14
lattice parameter (alat) = 5.0834 a.u.
unit-cell volume = 381.9249 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 46.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 646.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 5.083363 celldm(2)= 1.643123 celldm(3)= 1.769517
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.643123 0.000000 )
a(3) = ( 0.000000 0.000000 1.769517 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.608597 -0.000000 )
b(3) = ( 0.000000 0.000000 0.565126 )
PseudoPot. # 1 for Pt read from file:
/users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for V read from file:
/users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 97c593a54d8a0043da5648c660d67431
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1181 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.08400 Pt( 1.00)
V 13.00 50.94150 V( 1.00)
8 Sym. Ops., with inversion, found ( 4 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.8215613 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.8215613 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.8215613 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.8215613 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444
k( 2) = ( 0.0000000 0.0000000 0.1130252), wk = 0.0088889
k( 3) = ( 0.0000000 0.0000000 0.2260504), wk = 0.0088889
k( 4) = ( 0.0000000 0.1217195 -0.0000000), wk = 0.0088889
k( 5) = ( 0.0000000 0.1217195 0.1130252), wk = 0.0177778
k( 6) = ( 0.0000000 0.1217195 0.2260504), wk = 0.0177778
k( 7) = ( 0.0000000 0.2434389 -0.0000000), wk = 0.0088889
k( 8) = ( 0.0000000 0.2434389 0.1130252), wk = 0.0177778
k( 9) = ( 0.0000000 0.2434389 0.2260504), wk = 0.0177778
k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889
k( 11) = ( 0.1111111 -0.0000000 0.1130252), wk = 0.0177778
k( 12) = ( 0.1111111 -0.0000000 0.2260504), wk = 0.0177778
k( 13) = ( 0.1111111 0.1217195 -0.0000000), wk = 0.0177778
k( 14) = ( 0.1111111 0.1217195 0.1130252), wk = 0.0355556
k( 15) = ( 0.1111111 0.1217195 0.2260504), wk = 0.0355556
k( 16) = ( 0.1111111 0.2434389 -0.0000000), wk = 0.0177778
k( 17) = ( 0.1111111 0.2434389 0.1130252), wk = 0.0355556
k( 18) = ( 0.1111111 0.2434389 0.2260504), wk = 0.0355556
k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889
k( 20) = ( 0.2222222 -0.0000000 0.1130252), wk = 0.0177778
k( 21) = ( 0.2222222 -0.0000000 0.2260504), wk = 0.0177778
k( 22) = ( 0.2222222 0.1217195 -0.0000000), wk = 0.0177778
k( 23) = ( 0.2222222 0.1217195 0.1130252), wk = 0.0355556
k( 24) = ( 0.2222222 0.1217195 0.2260504), wk = 0.0355556
k( 25) = ( 0.2222222 0.2434389 -0.0000000), wk = 0.0177778
k( 26) = ( 0.2222222 0.2434389 0.1130252), wk = 0.0355556
k( 27) = ( 0.2222222 0.2434389 0.2260504), wk = 0.0355556
k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889
k( 29) = ( 0.3333333 -0.0000000 0.1130252), wk = 0.0177778
k( 30) = ( 0.3333333 -0.0000000 0.2260504), wk = 0.0177778
k( 31) = ( 0.3333333 0.1217195 -0.0000000), wk = 0.0177778
k( 32) = ( 0.3333333 0.1217195 0.1130252), wk = 0.0355556
k( 33) = ( 0.3333333 0.1217195 0.2260504), wk = 0.0355556
k( 34) = ( 0.3333333 0.2434389 -0.0000000), wk = 0.0177778
k( 35) = ( 0.3333333 0.2434389 0.1130252), wk = 0.0355556
k( 36) = ( 0.3333333 0.2434389 0.2260504), wk = 0.0355556
k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889
k( 38) = ( 0.4444444 -0.0000000 0.1130252), wk = 0.0177778
k( 39) = ( 0.4444444 -0.0000000 0.2260504), wk = 0.0177778
k( 40) = ( 0.4444444 0.1217195 -0.0000000), wk = 0.0177778
k( 41) = ( 0.4444444 0.1217195 0.1130252), wk = 0.0355556
k( 42) = ( 0.4444444 0.1217195 0.2260504), wk = 0.0355556
k( 43) = ( 0.4444444 0.2434389 -0.0000000), wk = 0.0177778
k( 44) = ( 0.4444444 0.2434389 0.1130252), wk = 0.0355556
k( 45) = ( 0.4444444 0.2434389 0.2260504), wk = 0.0355556
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778
k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889
k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778
k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778
k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889
k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778
k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778
k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778
k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556
k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556
k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778
k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556
k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556
k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889
k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778
k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778
k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778
k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556
k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556
k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778
k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556
k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556
k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889
k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778
k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778
k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778
k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556
k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556
k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778
k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556
k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556
k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889
k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778
k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778
k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778
k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556
k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556
k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778
k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556
k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556
Dense grid: 105967 G-vectors FFT dimensions: ( 45, 72, 75)
Smooth grid: 17145 G-vectors FFT dimensions: ( 24, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.11 Mb ( 134, 56)
NL pseudopotentials 0.14 Mb ( 67, 136)
Each V/rho on FFT grid 0.15 Mb ( 9720)
Each G-vector array 0.02 Mb ( 2947)
G-vector shells 0.01 Mb ( 1459)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.46 Mb ( 134, 224)
Each subspace H/S matrix 0.05 Mb ( 56, 56)
Each <psi_i|beta_j> matrix 0.23 Mb ( 136, 2, 56)
Arrays for rho mixing 1.19 Mb ( 9720, 8)
Initial potential from superposition of free atoms
starting charge 45.99783, renormalised to 46.00000
Starting wfc are 76 randomized atomic wfcs
total cpu time spent up to now is 3.8 secs
per-process dynamical memory: 49.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 7.4 secs
total energy = -419.59776851 Ry
Harris-Foulkes estimate = -421.87134926 Ry
estimated scf accuracy < 2.71520802 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.90E-03, avg # of iterations = 4.8
total cpu time spent up to now is 13.8 secs
total energy = -419.86708909 Ry
Harris-Foulkes estimate = -426.46689801 Ry
estimated scf accuracy < 20.84292518 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.90E-03, avg # of iterations = 4.2
total cpu time spent up to now is 19.2 secs
total energy = -421.40743272 Ry
Harris-Foulkes estimate = -421.65657477 Ry
estimated scf accuracy < 0.96489229 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-03, avg # of iterations = 2.8
total cpu time spent up to now is 22.9 secs
total energy = -421.54715003 Ry
Harris-Foulkes estimate = -421.55791405 Ry
estimated scf accuracy < 0.02750240 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 5.98E-05, avg # of iterations = 8.0
total cpu time spent up to now is 30.3 secs
total energy = -421.56721457 Ry
Harris-Foulkes estimate = -421.58949307 Ry
estimated scf accuracy < 0.07756398 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.98E-05, avg # of iterations = 5.2
total cpu time spent up to now is 35.6 secs
total energy = -421.57775269 Ry
Harris-Foulkes estimate = -421.58244693 Ry
estimated scf accuracy < 0.01555695 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-05, avg # of iterations = 3.0
total cpu time spent up to now is 39.4 secs
total energy = -421.58016505 Ry
Harris-Foulkes estimate = -421.58107847 Ry
estimated scf accuracy < 0.00279841 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.08E-06, avg # of iterations = 4.1
total cpu time spent up to now is 43.6 secs
total energy = -421.58079871 Ry
Harris-Foulkes estimate = -421.58089307 Ry
estimated scf accuracy < 0.00046578 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.01E-06, avg # of iterations = 4.6
total cpu time spent up to now is 48.0 secs
total energy = -421.58086318 Ry
Harris-Foulkes estimate = -421.58086518 Ry
estimated scf accuracy < 0.00001178 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 5.0
total cpu time spent up to now is 54.4 secs
total energy = -421.58087527 Ry
Harris-Foulkes estimate = -421.58087614 Ry
estimated scf accuracy < 0.00000157 Ry
iteration # 11 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.42E-09, avg # of iterations = 3.5
total cpu time spent up to now is 58.8 secs
total energy = -421.58087547 Ry
Harris-Foulkes estimate = -421.58087571 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 12 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-09, avg # of iterations = 1.6
total cpu time spent up to now is 61.9 secs
total energy = -421.58087551 Ry
Harris-Foulkes estimate = -421.58087558 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 13 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-10, avg # of iterations = 3.6
total cpu time spent up to now is 66.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2175 PWs) bands (ev):
-46.4398 -46.4398 -46.3900 -46.3900 -20.8046 -20.8046 -20.6824 -20.6824
-20.0698 -20.0698 -19.8891 -19.8891 -19.8041 -19.8041 -19.7771 -19.7771
8.5674 8.5674 11.1687 11.1687 11.3901 11.3901 11.7736 11.7736
12.0556 12.0556 14.3487 14.3487 14.5362 14.5362 14.8483 14.8483
15.4956 15.4956 15.4968 15.4968 15.6739 15.6739 16.2590 16.2590
16.5972 16.5972 17.0949 17.0949 17.3421 17.3421 17.7124 17.7124
17.8793 17.8793 19.4760 19.4760 19.6932 19.6932 19.8536 19.8536
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9526 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1130 ( 2158 PWs) bands (ev):
-46.4394 -46.4394 -46.3901 -46.3901 -20.8048 -20.8048 -20.6842 -20.6842
-20.0692 -20.0692 -19.8924 -19.8924 -19.8042 -19.8042 -19.7776 -19.7776
8.8617 8.8617 11.1854 11.1854 11.5162 11.5162 11.8580 11.8580
12.2141 12.2141 13.8983 13.8983 14.6194 14.6194 14.7485 14.7485
15.3523 15.3523 15.5246 15.5246 15.6539 15.6539 16.2453 16.2453
16.5248 16.5248 17.0037 17.0037 17.2430 17.2430 17.3590 17.3590
17.6258 17.6258 19.5868 19.5868 19.6734 19.6734 19.7487 19.7488
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2261 ( 2142 PWs) bands (ev):
-46.4388 -46.4388 -46.3902 -46.3902 -20.8051 -20.8051 -20.6871 -20.6871
-20.0682 -20.0682 -19.8977 -19.8977 -19.8043 -19.8043 -19.7785 -19.7785
9.5465 9.5465 11.0072 11.0072 11.7432 11.7432 12.0872 12.0872
12.5767 12.5767 13.0646 13.0646 14.2629 14.2629 14.8503 14.8503
15.0662 15.0662 15.6940 15.6940 15.7264 15.7264 16.2277 16.2277
16.3821 16.3821 16.8672 16.8672 17.0883 17.0883 17.1456 17.1456
17.3894 17.3894 18.8018 18.8018 19.1625 19.1625 19.3603 19.3603
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1217-0.0000 ( 2155 PWs) bands (ev):
-46.4349 -46.4349 -46.3946 -46.3946 -20.7957 -20.7957 -20.6974 -20.6974
-20.0523 -20.0523 -19.9083 -19.9083 -19.7989 -19.7989 -19.7778 -19.7778
8.9318 8.9318 11.0592 11.0592 11.5262 11.5262 11.5449 11.5449
12.4784 12.4784 13.4792 13.4792 14.6260 14.6260 14.9528 14.9528
15.2075 15.2075 15.6541 15.6541 15.7292 15.7292 16.3705 16.3705
16.6608 16.6608 17.0144 17.0144 17.3128 17.3128 17.6608 17.6608
18.0534 18.0534 19.4376 19.4376 19.6154 19.6154 19.8211 19.8211
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1217 0.1130 ( 2155 PWs) bands (ev):
-46.4346 -46.4346 -46.3947 -46.3947 -20.7962 -20.7962 -20.6991 -20.6991
-20.0520 -20.0520 -19.9112 -19.9112 -19.7991 -19.7991 -19.7779 -19.7779
9.2044 9.2044 11.0756 11.0756 11.6239 11.6239 11.7382 11.7382
12.5761 12.5761 13.3439 13.3439 14.6368 14.6368 14.7792 14.7792
15.2093 15.2093 15.6808 15.6808 15.7706 15.7706 16.1783 16.1783
16.4270 16.4270 16.9340 16.9340 17.0687 17.0687 17.3601 17.3601
18.0260 18.0260 19.3857 19.3857 19.6042 19.6042 19.6620 19.6620
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1217 0.2261 ( 2146 PWs) bands (ev):
-46.4341 -46.4341 -46.3947 -46.3947 -20.7971 -20.7971 -20.7021 -20.7021
-20.0515 -20.0515 -19.9158 -19.9158 -19.7994 -19.7994 -19.7781 -19.7781
9.8159 9.8159 10.9635 10.9635 11.8665 11.8665 12.0477 12.0477
12.7828 12.7828 13.2096 13.2096 14.0696 14.0696 14.6802 14.6802
15.0854 15.0854 15.4134 15.4134 15.9416 15.9416 16.2353 16.2353
16.4137 16.4137 16.7203 16.7203 16.8344 16.8344 16.8676 16.8676
18.0180 18.0180 18.7470 18.7470 19.0670 19.0670 19.2200 19.2200
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2434-0.0000 ( 2138 PWs) bands (ev):
-46.4222 -46.4222 -46.4069 -46.4069 -20.7699 -20.7699 -20.7326 -20.7326
-20.0081 -20.0081 -19.9544 -19.9544 -19.7893 -19.7893 -19.7815 -19.7815
9.8466 9.8466 10.6829 10.6829 11.6624 11.6624 11.8944 11.8944
12.3172 12.3172 12.6908 12.6908 14.5833 14.5833 14.6843 14.6843
15.0263 15.0263 15.1243 15.1243 15.9876 15.9876 16.3587 16.3587
16.8033 16.8033 16.8828 16.8828 17.5423 17.5423 18.5464 18.5464
18.6176 18.6176 18.8869 18.8869 19.4573 19.4573 19.4944 19.4944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2434 0.1130 ( 2154 PWs) bands (ev):
-46.4221 -46.4221 -46.4068 -46.4068 -20.7711 -20.7711 -20.7343 -20.7343
-20.0088 -20.0088 -19.9562 -19.9562 -19.7892 -19.7892 -19.7812 -19.7812
10.0465 10.0465 10.7701 10.7701 11.7925 11.7925 12.0856 12.0856
12.3127 12.3127 12.8205 12.8205 14.3855 14.3855 14.7432 14.7432
15.0747 15.0747 15.2030 15.2030 16.0315 16.0315 16.3716 16.3716
16.5610 16.5610 16.8142 16.8142 17.0733 17.0733 17.6669 17.6669
18.6533 18.6533 18.9729 18.9729 19.2551 19.2551 19.4883 19.4883
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2434 0.2261 ( 2162 PWs) bands (ev):
-46.4218 -46.4218 -46.4067 -46.4067 -20.7730 -20.7730 -20.7369 -20.7369
-20.0099 -20.0099 -19.9592 -19.9592 -19.7891 -19.7891 -19.7807 -19.7807
10.4265 10.4265 10.8528 10.8528 12.0068 12.0068 12.1767 12.1767
12.8276 12.8276 13.3759 13.3759 13.8819 13.8819 14.4061 14.4061
15.0774 15.0774 15.2224 15.2224 15.9936 15.9936 16.1403 16.1403
16.3784 16.3784 16.4626 16.4626 16.7165 16.7165 16.8547 16.8547
18.6454 18.6454 18.8611 18.8611 18.9399 18.9399 19.2186 19.2186
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.0000-0.0000 ( 2159 PWs) bands (ev):
-46.4331 -46.4331 -46.3836 -46.3836 -20.8099 -20.8099 -20.6932 -20.6932
-20.0637 -20.0637 -19.8921 -19.8921 -19.8448 -19.8448 -19.8075 -19.8075
8.9184 8.9184 11.5594 11.5594 11.6740 11.6740 11.9600 11.9600
12.1077 12.1077 13.9930 13.9930 14.4735 14.4735 14.5890 14.5890
15.0477 15.0477 15.3176 15.3176 15.7783 15.7783 16.0462 16.0462
16.7582 16.7582 17.3028 17.3028 17.3743 17.3743 17.6043 17.6043
17.7954 17.7954 19.5498 19.5498 19.7194 19.7194 19.8060 19.8060
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.0000 0.1130 ( 2148 PWs) bands (ev):
-46.4328 -46.4328 -46.3837 -46.3837 -20.8099 -20.8099 -20.6947 -20.6947
-20.0629 -20.0629 -19.8951 -19.8951 -19.8447 -19.8447 -19.8079 -19.8079
9.2083 9.2083 11.6040 11.6040 11.8083 11.8083 11.9713 11.9713
12.2579 12.2579 13.7490 13.7490 14.3324 14.3324 14.5502 14.5502
14.9870 14.9870 15.1785 15.1785 15.5319 15.5319 15.9450 15.9450
16.9205 16.9205 17.2836 17.2836 17.4088 17.4088 17.5235 17.5235
17.6239 17.6239 19.2405 19.2405 19.5452 19.5452 19.6992 19.6992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.0000 0.2261 ( 2149 PWs) bands (ev):
-46.4323 -46.4323 -46.3838 -46.3838 -20.8099 -20.8099 -20.6972 -20.6972
-20.0616 -20.0616 -19.9001 -19.9001 -19.8447 -19.8447 -19.8086 -19.8086
9.9010 9.9010 11.4012 11.4012 11.9593 11.9593 12.2137 12.2137
12.6014 12.6014 13.0570 13.0570 14.1292 14.1292 14.3241 14.3241
14.7887 14.7887 15.0578 15.0578 15.4033 15.4033 15.8841 15.8841
17.1305 17.1305 17.2947 17.2947 17.3640 17.3640 17.4189 17.4189
17.5790 17.5790 18.8629 18.8629 19.2293 19.2293 19.4905 19.4906
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1217-0.0000 ( 2148 PWs) bands (ev):
-46.4283 -46.4283 -46.3882 -46.3882 -20.8012 -20.8012 -20.7072 -20.7072
-20.0476 -20.0476 -19.9119 -19.9119 -19.8372 -19.8372 -19.8086 -19.8086
9.2797 9.2797 11.4796 11.4796 11.6812 11.6812 11.8045 11.8045
12.5833 12.5833 13.4661 13.4661 14.2320 14.2320 14.6122 14.6122
15.0147 15.0147 15.4137 15.4137 15.5794 15.5794 16.0797 16.0797
16.8608 16.8608 17.2649 17.2649 17.3406 17.3406 17.6829 17.6829
18.0926 18.0926 19.3477 19.3477 19.6144 19.6144 19.6957 19.6957
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1217 0.1130 ( 2149 PWs) bands (ev):
-46.4280 -46.4280 -46.3882 -46.3882 -20.8015 -20.8015 -20.7087 -20.7087
-20.0472 -20.0472 -19.9146 -19.9146 -19.8374 -19.8374 -19.8084 -19.8084
9.5474 9.5474 11.4881 11.4881 11.8459 11.8459 11.9187 11.9187
12.6395 12.6395 13.3029 13.3029 14.2117 14.2117 14.6004 14.6004
14.8350 14.8350 15.3093 15.3093 15.6832 15.6832 15.9606 15.9606
16.5934 16.5934 17.2533 17.2533 17.3029 17.3029 17.4845 17.4845
18.0758 18.0758 19.1279 19.1279 19.3888 19.3888 19.7346 19.7346
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1217 0.2261 ( 2151 PWs) bands (ev):
-46.4276 -46.4276 -46.3883 -46.3883 -20.8019 -20.8019 -20.7111 -20.7111
-20.0466 -20.0466 -19.9189 -19.9189 -19.8376 -19.8376 -19.8082 -19.8082
10.1679 10.1679 11.3440 11.3440 12.0654 12.0654 12.2121 12.2121
12.7729 12.7729 13.1086 13.1086 13.9403 13.9403 14.3897 14.3897
14.7416 14.7416 15.0393 15.0393 15.4544 15.4544 15.8530 15.8530
16.7750 16.7750 17.0522 17.0522 17.2520 17.2520 17.4367 17.4367
18.0975 18.0975 18.7719 18.7719 19.1040 19.1040 19.3717 19.3717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2434-0.0000 ( 2150 PWs) bands (ev):
-46.4157 -46.4157 -46.4004 -46.4004 -20.7762 -20.7762 -20.7405 -20.7405
-20.0067 -20.0067 -19.9562 -19.9562 -19.8246 -19.8246 -19.8137 -19.8137
10.2067 10.2067 11.0947 11.0947 11.8123 11.8123 12.1419 12.1419
12.4070 12.4070 12.8110 12.8110 14.2325 14.2325 14.4560 14.4560
14.7980 14.7980 14.9631 14.9631 15.6217 15.6217 16.0237 16.0237
16.9803 16.9803 17.2153 17.2153 17.7734 17.7734 17.9283 17.9283
18.4935 18.4935 18.8876 18.8876 19.4784 19.4784 19.5167 19.5167
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3538 0.3538
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2434 0.1130 ( 2145 PWs) bands (ev):
-46.4156 -46.4156 -46.4004 -46.4004 -20.7771 -20.7771 -20.7419 -20.7419
-20.0074 -20.0074 -19.9580 -19.9580 -19.8243 -19.8243 -19.8131 -19.8131
10.4018 10.4018 11.1764 11.1764 11.9431 11.9431 12.2673 12.2673
12.4038 12.4038 12.8873 12.8873 14.1808 14.1808 14.3968 14.3968
14.7218 14.7218 15.0799 15.0799 15.6862 15.6862 16.0588 16.0588
16.6716 16.6716 17.1489 17.1489 17.3799 17.3799 17.5019 17.5019
18.5424 18.5424 18.9396 18.9396 19.2891 19.2891 19.6197 19.6198
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2434 0.2261 ( 2155 PWs) bands (ev):
-46.4153 -46.4153 -46.4003 -46.4003 -20.7785 -20.7785 -20.7440 -20.7440
-20.0085 -20.0085 -19.9610 -19.9610 -19.8238 -19.8238 -19.8122 -19.8122
10.7893 10.7893 11.2346 11.2346 12.1642 12.1642 12.2701 12.2701
12.8547 12.8547 13.2096 13.2096 13.7906 13.7906 14.1616 14.1616
14.7200 14.7200 15.2211 15.2211 15.5686 15.5686 15.7568 15.7568
16.2701 16.2701 16.8400 16.8400 17.2118 17.2118 17.2904 17.2904
18.6630 18.6630 18.9222 18.9222 19.1173 19.1173 19.4190 19.4190
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.0000-0.0000 ( 2141 PWs) bands (ev):
-46.4162 -46.4162 -46.3673 -46.3673 -20.8280 -20.8280 -20.7277 -20.7277
-20.0483 -20.0483 -19.9429 -19.9429 -19.9345 -19.9345 -19.8401 -19.8401
9.8510 9.8510 12.0744 12.0744 12.2186 12.2186 12.4415 12.4415
12.8024 12.8024 13.2671 13.2671 13.7261 13.7261 14.4977 14.4977
14.5827 14.5827 15.0183 15.0183 15.4846 15.4846 16.1453 16.1453
16.6033 16.6033 17.0687 17.0687 17.7614 17.7614 17.9683 17.9683
18.2814 18.2814 19.1782 19.1782 19.5151 19.5151 19.6834 19.6834
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.0000 0.1130 ( 2144 PWs) bands (ev):
-46.4160 -46.4160 -46.3674 -46.3674 -20.8275 -20.8275 -20.7285 -20.7285
-20.0470 -20.0470 -19.9430 -19.9430 -19.9355 -19.9355 -19.8412 -19.8412
10.1019 10.1019 12.1195 12.1195 12.3087 12.3087 12.5068 12.5068
12.7914 12.7914 13.1330 13.1330 13.6670 13.6670 14.2966 14.2966
14.5709 14.5709 14.9056 14.9056 15.1882 15.1882 15.7164 15.7164
17.0673 17.0673 17.4606 17.4606 17.6431 17.6431 17.9703 17.9703
18.2863 18.2863 18.8770 18.8770 19.4336 19.4336 19.7554 19.7554
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0244 0.0244
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.0000 0.2261 ( 2148 PWs) bands (ev):
-46.4157 -46.4157 -46.3675 -46.3675 -20.8267 -20.8267 -20.7297 -20.7297
-20.0450 -20.0450 -19.9436 -19.9436 -19.9369 -19.9369 -19.8429 -19.8429
10.7280 10.7280 12.1190 12.1190 12.3293 12.3293 12.5556 12.5556
12.6941 12.6941 13.0133 13.0133 13.5908 13.5908 13.9806 13.9806
14.1525 14.1525 14.7953 14.7953 15.0501 15.0501 15.4374 15.4374
17.4330 17.4330 17.6110 17.6110 17.9482 17.9482 18.1095 18.1095
18.3723 18.3723 19.0135 19.0135 19.2476 19.2476 19.4494 19.4494
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.1125 0.1125 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.1217-0.0000 ( 2153 PWs) bands (ev):
-46.4115 -46.4115 -46.3720 -46.3720 -20.8200 -20.8200 -20.7390 -20.7390
-20.0393 -20.0393 -19.9578 -19.9578 -19.9191 -19.9191 -19.8469 -19.8469
10.1802 10.1802 11.9987 11.9987 12.3314 12.3314 12.5383 12.5383
12.9247 12.9247 13.1636 13.1636 13.7669 13.7669 14.0018 14.0018
14.6599 14.6599 14.9526 14.9526 15.2951 15.2951 15.8440 15.8440
16.8485 16.8485 17.2416 17.2416 17.7357 17.7357 18.0090 18.0090
18.3595 18.3595 19.1795 19.1795 19.3632 19.3632 19.4419 19.4419
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.1217 0.1130 ( 2145 PWs) bands (ev):
-46.4113 -46.4113 -46.3720 -46.3720 -20.8197 -20.8197 -20.7398 -20.7398
-20.0388 -20.0388 -19.9586 -19.9586 -19.9192 -19.9192 -19.8472 -19.8472
10.3976 10.3976 12.0756 12.0756 12.3549 12.3549 12.5913 12.5913
12.8644 12.8644 13.0611 13.0611 13.7030 13.7030 13.9713 13.9713
14.6057 14.6057 14.8577 14.8577 15.2235 15.2235 15.8072 15.8072
16.7561 16.7561 17.4954 17.4954 17.6741 17.6741 18.0062 18.0062
18.3788 18.3788 18.8620 18.8620 19.2957 19.2957 19.5816 19.5816
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.1217 0.2261 ( 2140 PWs) bands (ev):
-46.4111 -46.4111 -46.3721 -46.3721 -20.8193 -20.8193 -20.7410 -20.7410
-20.0380 -20.0380 -19.9600 -19.9600 -19.9193 -19.9193 -19.8477 -19.8477
10.9291 10.9291 12.0624 12.0624 12.3600 12.3600 12.5580 12.5580
12.7501 12.7501 13.0658 13.0658 13.5649 13.5649 13.9588 13.9588
14.4050 14.4050 14.7450 14.7450 15.1160 15.1160 15.4149 15.4149
17.0970 17.0970 17.5270 17.5270 17.9511 17.9511 18.1212 18.1212
18.5062 18.5062 18.7706 18.7706 19.2595 19.2595 19.5735 19.5736
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0929 0.0929 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2434-0.0000 ( 2146 PWs) bands (ev):
-46.3992 -46.3992 -46.3841 -46.3841 -20.7975 -20.7975 -20.7667 -20.7667
-20.0156 -20.0156 -19.9844 -19.9844 -19.8932 -19.8932 -19.8658 -19.8658
11.0544 11.0544 11.9786 11.9786 12.2000 12.2000 12.6142 12.6142
12.8180 12.8180 13.0862 13.0862 13.6936 13.6936 13.8850 13.8850
14.4367 14.4367 14.7403 14.7403 14.9941 14.9941 15.6970 15.6970
16.9918 16.9918 17.3195 17.3195 17.8990 17.8990 18.0000 18.0000
18.4667 18.4667 18.8892 18.8892 19.3387 19.3387 19.5282 19.5282
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8258 0.8258 0.0028 0.0028
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2434 0.1130 ( 2148 PWs) bands (ev):
-46.3991 -46.3991 -46.3841 -46.3841 -20.7977 -20.7977 -20.7673 -20.7673
-20.0164 -20.0164 -19.9858 -19.9858 -19.8922 -19.8922 -19.8649 -19.8649
11.1692 11.1692 11.9745 11.9745 12.2672 12.2672 12.4974 12.4974
12.8881 12.8881 13.1093 13.1093 13.7239 13.7239 13.8794 13.8794
14.4190 14.4190 14.6777 14.6777 15.1626 15.1626 15.8718 15.8718
16.6854 16.6854 17.2377 17.2377 17.7883 17.7883 17.9619 17.9619
18.5016 18.5016 18.9250 18.9250 19.3070 19.3070 19.5733 19.5733
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0443 0.0443
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2434 0.2261 ( 2148 PWs) bands (ev):
-46.3990 -46.3990 -46.3841 -46.3841 -20.7981 -20.7981 -20.7683 -20.7683
-20.0176 -20.0176 -19.9879 -19.9879 -19.8906 -19.8906 -19.8635 -19.8635
11.4243 11.4243 11.8954 11.8954 12.3439 12.3439 12.4777 12.4777
12.9543 12.9543 13.1625 13.1625 13.5690 13.5690 13.9434 13.9434
14.3728 14.3728 14.6751 14.6751 15.3371 15.3371 16.0557 16.0557
16.2577 16.2577 17.2269 17.2269 17.7518 17.7518 17.9578 17.9578
18.8458 18.8458 19.1063 19.1063 19.3513 19.3513 19.5467 19.5467
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0589 0.0589
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0000-0.0000 ( 2123 PWs) bands (ev):
-46.3969 -46.3969 -46.3487 -46.3487 -20.8587 -20.8587 -20.7810 -20.7810
-20.0415 -20.0415 -20.0296 -20.0296 -20.0099 -20.0099 -19.8352 -19.8352
10.9999 10.9999 12.0213 12.0213 12.3772 12.3772 12.6618 12.6618
13.0485 13.0485 13.1355 13.1355 13.6611 13.6611 14.2914 14.2914
14.6829 14.6829 15.3145 15.3145 15.4106 15.4106 16.2701 16.2701
16.4226 16.4226 17.1295 17.1295 17.6911 17.6911 18.4701 18.4701
18.8452 18.8452 19.2572 19.2572 19.5188 19.5188 19.5933 19.5933
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0000 0.1130 ( 2142 PWs) bands (ev):
-46.3969 -46.3969 -46.3488 -46.3488 -20.8578 -20.8578 -20.7809 -20.7809
-20.0410 -20.0410 -20.0277 -20.0277 -20.0101 -20.0101 -19.8364 -19.8364
11.1188 11.1188 11.9885 11.9885 12.2503 12.2503 12.6151 12.6151
12.9344 12.9344 13.0541 13.0541 13.8350 13.8350 14.3072 14.3072
14.6700 14.6700 14.8095 14.8095 15.5646 15.5646 15.8346 15.8346
16.8487 16.8487 17.5950 17.5950 17.8068 17.8068 18.5906 18.5906
18.8143 18.8143 19.2337 19.2337 19.4616 19.4616 19.7724 19.7724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0000 0.2261 ( 2139 PWs) bands (ev):
-46.3967 -46.3967 -46.3490 -46.3490 -20.8562 -20.8562 -20.7808 -20.7808
-20.0402 -20.0402 -20.0246 -20.0246 -20.0107 -20.0107 -19.8383 -19.8383
11.4071 11.4071 11.9647 11.9647 12.1032 12.1032 12.3256 12.3256
12.7020 12.7020 13.2122 13.2122 13.8438 13.8438 14.0343 14.0343
14.5516 14.5516 14.7941 14.7941 15.3543 15.3543 15.7233 15.7233
17.4993 17.4993 17.5469 17.5469 18.4387 18.4387 18.8152 18.8152
19.0854 19.0854 19.3799 19.3799 19.4763 19.4764 19.7245 19.7245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1217-0.0000 ( 2131 PWs) bands (ev):
-46.3924 -46.3924 -46.3534 -46.3534 -20.8518 -20.8518 -20.7889 -20.7889
-20.0535 -20.0535 -20.0426 -20.0426 -19.9724 -19.9724 -19.8452 -19.8452
11.2181 11.2181 12.0400 12.0400 12.3893 12.3893 12.6901 12.6901
13.0167 13.0167 13.3203 13.3203 13.6807 13.6807 14.3492 14.3492
14.6045 14.6045 14.9531 14.9531 15.4512 15.4512 15.7882 15.7882
16.6597 16.6597 17.2557 17.2557 17.6548 17.6548 18.4910 18.4910
18.7464 18.7464 19.1939 19.1939 19.4315 19.4315 19.6843 19.6843
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1217 0.1130 ( 2140 PWs) bands (ev):
-46.3923 -46.3923 -46.3534 -46.3534 -20.8510 -20.8510 -20.7888 -20.7888
-20.0537 -20.0537 -20.0419 -20.0419 -19.9712 -19.9712 -19.8458 -19.8458
11.2620 11.2620 11.9331 11.9331 12.2961 12.2961 12.6438 12.6438
12.9862 12.9862 13.2657 13.2657 13.6662 13.6662 14.1577 14.1577
14.6924 14.6924 15.0808 15.0808 15.4414 15.4414 15.7224 15.7224
16.8633 16.8633 17.6021 17.6021 17.7766 17.7766 18.5024 18.5024
18.7818 18.7818 19.1972 19.1972 19.5039 19.5039 19.6428 19.6428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1217 0.2261 ( 2141 PWs) bands (ev):
-46.3922 -46.3922 -46.3536 -46.3536 -20.8497 -20.8497 -20.7887 -20.7887
-20.0539 -20.0539 -20.0408 -20.0408 -19.9693 -19.9693 -19.8468 -19.8468
11.4138 11.4138 11.7465 11.7465 12.1834 12.1834 12.4886 12.4886
12.7700 12.7700 13.2369 13.2369 13.7134 13.7134 14.1426 14.1426
14.6236 14.6236 15.1463 15.1463 15.3240 15.3240 15.7290 15.7290
17.5152 17.5152 17.7143 17.7143 18.3379 18.3379 18.5981 18.5981
18.9639 18.9639 19.4015 19.4015 19.5249 19.5249 19.7086 19.7086
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2434-0.0000 ( 2139 PWs) bands (ev):
-46.3804 -46.3804 -46.3655 -46.3655 -20.8331 -20.8331 -20.8091 -20.8091
-20.0611 -20.0611 -20.0535 -20.0535 -19.9204 -19.9204 -19.8748 -19.8748
11.7306 11.7306 12.0049 12.0049 12.4971 12.4971 12.7047 12.7047
12.9786 12.9786 13.4787 13.4787 13.7673 13.7673 14.1532 14.1532
14.3827 14.3827 14.8485 14.8485 15.1647 15.1647 15.7456 15.7456
16.5606 16.5606 17.1927 17.1927 17.8404 17.8404 18.3937 18.3937
18.7350 18.7350 18.9720 18.9720 19.4625 19.4625 19.8375 19.8375
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2434 0.1130 ( 2144 PWs) bands (ev):
-46.3804 -46.3804 -46.3655 -46.3655 -20.8327 -20.8327 -20.8090 -20.8090
-20.0615 -20.0615 -20.0537 -20.0537 -19.9190 -19.9190 -19.8741 -19.8741
11.6302 11.6302 11.8811 11.8811 12.2874 12.2874 12.4886 12.4886
13.1298 13.1298 13.4767 13.4767 13.6878 13.6878 14.1094 14.1094
14.6011 14.6011 15.0209 15.0209 15.3671 15.3671 16.0226 16.0226
16.6147 16.6147 17.3627 17.3627 17.8951 17.8951 18.3874 18.3874
18.8255 18.8255 19.1337 19.1337 19.4516 19.4516 19.7239 19.7239
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8626 0.8626 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2434 0.2261 ( 2149 PWs) bands (ev):
-46.3803 -46.3803 -46.3656 -46.3656 -20.8320 -20.8320 -20.8087 -20.8087
-20.0621 -20.0621 -20.0540 -20.0540 -19.9167 -19.9167 -19.8731 -19.8731
11.5663 11.5663 11.6847 11.6847 12.0660 12.0660 12.1929 12.1929
13.1129 13.1129 13.4714 13.4714 13.6156 13.6156 14.0092 14.0092
14.9398 14.9398 15.2629 15.2629 15.7543 15.7543 16.2099 16.2099
17.0996 17.0996 17.5781 17.5781 18.0930 18.0930 18.4749 18.4749
19.1781 19.1781 19.3579 19.3579 19.5603 19.5603 19.6416 19.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444-0.0000-0.0000 ( 2130 PWs) bands (ev):
-46.3843 -46.3843 -46.3366 -46.3366 -20.8857 -20.8857 -20.8246 -20.8246
-20.0967 -20.0967 -20.0529 -20.0529 -20.0188 -20.0188 -19.8278 -19.8278
11.7266 11.7266 11.7904 11.7904 12.1696 12.1696 12.6499 12.6499
12.9649 12.9649 13.0830 13.0830 13.8990 13.8990 14.4184 14.4184
14.6620 14.6620 15.2610 15.2610 15.9063 15.9063 16.6418 16.6418
16.8686 16.8686 17.2588 17.2588 17.6031 17.6031 18.3168 18.3168
19.1401 19.1401 19.3531 19.3531 19.7513 19.7513 20.0789 20.0789
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444-0.0000 0.1130 ( 2148 PWs) bands (ev):
-46.3843 -46.3843 -46.3367 -46.3367 -20.8845 -20.8845 -20.8239 -20.8239
-20.0957 -20.0957 -20.0528 -20.0528 -20.0166 -20.0166 -19.8288 -19.8288
11.6548 11.6548 11.7797 11.7797 12.0003 12.0003 12.5102 12.5102
12.7380 12.7380 12.9918 12.9918 13.8857 13.8857 14.5482 14.5482
14.7186 14.7186 15.2003 15.2003 15.9149 15.9149 16.5699 16.5699
17.1312 17.1312 17.5975 17.5975 18.0519 18.0519 18.6020 18.6020
19.1543 19.1543 19.4725 19.4725 19.8367 19.8367 20.1552 20.1552
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444-0.0000 0.2261 ( 2144 PWs) bands (ev):
-46.3843 -46.3843 -46.3368 -46.3368 -20.8825 -20.8825 -20.8228 -20.8228
-20.0943 -20.0943 -20.0527 -20.0527 -20.0130 -20.0130 -19.8304 -19.8304
11.5144 11.5144 11.7241 11.7241 11.8619 11.8619 12.2122 12.2122
12.4211 12.4211 13.1975 13.1975 13.7190 13.7190 14.0977 14.0977
14.9230 14.9230 15.3918 15.3918 15.9453 15.9453 17.1436 17.1436
17.4753 17.4753 17.6184 17.6184 18.6187 18.6187 18.9525 18.9525
19.1626 19.1626 19.9702 19.9702 20.1033 20.1033 20.2370 20.2370
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.1217-0.0000 ( 2131 PWs) bands (ev):
-46.3798 -46.3798 -46.3412 -46.3412 -20.8797 -20.8797 -20.8301 -20.8301
-20.0996 -20.0996 -20.0782 -20.0782 -19.9777 -19.9777 -19.8383 -19.8383
11.6646 11.6646 11.8959 11.8959 12.2087 12.2087 12.7101 12.7101
13.0494 13.0494 13.2358 13.2358 13.5623 13.5623 14.4246 14.4246
14.9387 14.9387 15.3457 15.3457 15.7358 15.7358 16.4834 16.4834
16.8129 16.8129 17.2004 17.2004 17.6730 17.6730 18.4279 18.4279
18.9168 18.9168 19.2704 19.2704 19.5179 19.5179 20.1380 20.1380
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.1217 0.1130 ( 2134 PWs) bands (ev):
-46.3798 -46.3798 -46.3413 -46.3413 -20.8786 -20.8786 -20.8295 -20.8295
-20.0990 -20.0990 -20.0777 -20.0777 -19.9759 -19.9759 -19.8387 -19.8387
11.5160 11.5160 11.7845 11.7845 12.0187 12.0187 12.6563 12.6563
12.9505 12.9505 13.1635 13.1635 13.5974 13.5974 14.0896 14.0896
15.0297 15.0297 15.5308 15.5308 15.9603 15.9603 16.6778 16.6778
17.0403 17.0403 17.7437 17.7437 17.9327 17.9327 18.4833 18.4833
19.0869 19.0869 19.4071 19.4071 19.6409 19.6409 20.0084 20.0084
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.2849 0.2849 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.1217 0.2261 ( 2143 PWs) bands (ev):
-46.3799 -46.3799 -46.3414 -46.3414 -20.8768 -20.8768 -20.8285 -20.8285
-20.0981 -20.0981 -20.0769 -20.0769 -19.9730 -19.9730 -19.8395 -19.8395
11.3142 11.3142 11.6038 11.6038 11.8126 11.8126 12.5049 12.5049
12.6695 12.6695 13.0854 13.0854 13.6438 13.6438 14.0585 14.0585
14.8805 14.8805 15.4642 15.4642 16.5073 16.5073 17.1895 17.1895
17.8308 17.8308 17.9786 17.9786 18.4242 18.4242 18.6841 18.6841
19.2646 19.2646 19.7313 19.7313 19.8769 19.8769 20.0824 20.0824
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9986 0.9986 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.2434-0.0000 ( 2124 PWs) bands (ev):
-46.3680 -46.3680 -46.3532 -46.3532 -20.8641 -20.8641 -20.8451 -20.8451
-20.1031 -20.1031 -20.0973 -20.0973 -19.9196 -19.9196 -19.8698 -19.8698
11.6634 11.6634 11.8664 11.8664 12.4156 12.4156 12.7744 12.7744
13.0998 13.0998 13.4647 13.4647 13.8991 13.8991 14.0021 14.0021
14.4406 14.4406 15.4663 15.4663 16.1442 16.1442 16.4614 16.4614
16.5431 16.5431 17.0099 17.0099 17.8756 17.8756 18.3901 18.3901
18.7600 18.7600 18.9302 18.9302 19.7238 19.7238 20.4835 20.4836
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9636 0.9636 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.2434 0.1130 ( 2134 PWs) bands (ev):
-46.3680 -46.3680 -46.3533 -46.3533 -20.8632 -20.8632 -20.8444 -20.8444
-20.1029 -20.1029 -20.0969 -20.0969 -19.9181 -19.9181 -19.8692 -19.8692
11.4819 11.4819 11.7043 11.7043 12.1329 12.1329 12.5818 12.5818
13.1333 13.1333 13.3681 13.3681 13.5293 13.5293 14.0851 14.0851
14.7418 14.7418 15.8539 15.8539 16.4461 16.4461 16.8225 16.8225
16.8968 16.8968 17.5071 17.5071 18.0312 18.0312 18.4541 18.4541
18.8060 18.8060 19.0836 19.0836 19.7171 19.7171 20.3372 20.3372
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.2434 0.2261 ( 2141 PWs) bands (ev):
-46.3681 -46.3681 -46.3534 -46.3534 -20.8619 -20.8619 -20.8434 -20.8434
-20.1026 -20.1026 -20.0964 -20.0964 -19.9157 -19.9157 -19.8681 -19.8681
11.2417 11.2417 11.4648 11.4648 11.8381 11.8381 12.2821 12.2821
13.0017 13.0017 13.2743 13.2743 13.3278 13.3278 13.8947 13.8947
15.4548 15.4548 16.1026 16.1026 17.1020 17.1020 17.4147 17.4147
17.6322 17.6322 18.0902 18.0902 18.4755 18.4755 18.5834 18.5834
19.0366 19.0366 19.3869 19.3869 19.8400 19.8400 19.9595 19.9595
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 17.9201 ev
! total energy = -421.58087557 Ry
Harris-Foulkes estimate = -421.58087557 Ry
estimated scf accuracy < 7.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -67.31697309 Ry
hartree contribution = 70.79322739 Ry
xc contribution = -88.07940743 Ry
ewald contribution = -336.97752571 Ry
smearing contrib. (-TS) = -0.00019673 Ry
convergence has been achieved in 13 iterations
Writing output data file VPt.save
init_run : 1.53s CPU 1.65s WALL ( 1 calls)
electrons : 61.32s CPU 62.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.24s CPU 1.29s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 51.16s CPU 52.40s WALL ( 13 calls)
sum_band : 8.68s CPU 8.81s WALL ( 13 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls)
v_h : 0.01s CPU 0.01s WALL ( 14 calls)
v_xc : 0.08s CPU 0.08s WALL ( 14 calls)
newd : 1.39s CPU 1.43s WALL ( 14 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 1215 calls)
cegterg : 49.61s CPU 50.61s WALL ( 585 calls)
Called by sum_band:
sum_band:bec : 2.53s CPU 2.49s WALL ( 585 calls)
addusdens : 1.09s CPU 1.10s WALL ( 13 calls)
Called by *egterg:
h_psi : 26.12s CPU 26.85s WALL ( 2988 calls)
s_psi : 2.21s CPU 2.17s WALL ( 2988 calls)
g_psi : 0.08s CPU 0.05s WALL ( 2358 calls)
cdiaghg : 18.48s CPU 18.77s WALL ( 2943 calls)
cegterg:over : 1.38s CPU 1.36s WALL ( 2358 calls)
cegterg:upda : 0.89s CPU 1.00s WALL ( 2358 calls)
cegterg:last : 0.38s CPU 0.42s WALL ( 632 calls)
cdiaghg:chol : 1.01s CPU 1.06s WALL ( 2943 calls)
cdiaghg:inve : 0.67s CPU 0.68s WALL ( 2943 calls)
cdiaghg:para : 1.23s CPU 1.11s WALL ( 5886 calls)
Called by h_psi:
h_psi:vloc : 21.84s CPU 22.31s WALL ( 2988 calls)
h_psi:vnl : 4.22s CPU 4.48s WALL ( 2988 calls)
add_vuspsi : 2.28s CPU 2.49s WALL ( 2988 calls)
General routines
calbec : 2.49s CPU 2.57s WALL ( 3573 calls)
fft : 0.14s CPU 0.16s WALL ( 418 calls)
ffts : 0.02s CPU 0.01s WALL ( 108 calls)
fftw : 22.86s CPU 23.23s WALL ( 449308 calls)
interpolate : 0.04s CPU 0.06s WALL ( 108 calls)
Parallel routines
fft_scatter : 10.23s CPU 10.37s WALL ( 449834 calls)
PWSCF : 1m 6.23s CPU 1m 9.82s WALL
This run was terminated on: 21: 9:23 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=